Geometry & MOs

Info

ID:

386621

PubChem CID:

134982378

Reduced:

C13H20 (3)

Stoich.:

A13B20 (3)

Weight, g/mol:

1704.649382

ΔHf, kcal/mol:

123.21

Dipole, Da:

1.37

IP(EA), eV:

-8.37(0.14)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

C1CCCCC2=CC3=C(CCCCCCCCCC4=C(CCCCCCCCC3)C=C(CCCC1)C=C4)C=C2

DOS

IR

Vibrations